3-[4-(propan-2-yl)benzenesulfonamido]propanoic acid

• ChemBase ID: 239378
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: S(=O)(=O)(c1ccc(cc1)C(C)C)NCCC(=O)O
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)NCCC(=O)O)C
• InChI: InChI=1S/C12H17NO4S/c1-9(2)10-3-5-11(6-4-10)18(16,17)13-8-7-12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)
• InChIKey: ZVJGFVCUXKOWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)benzenesulfonamido]propanoic acid
• IUPAC Traditional name: 3-(4-isopropylbenzenesulfonamido)propanoic acid
• Synonyms: 3-{[(4-isopropylphenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD06655215
• PubChem SID: 164295288
• PubChem CID: 4868362

CALCULATED PROPERTIES

• Acid pKa: 3.3763926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34717828
• LogD (pH = 7.4): -1.6462183
• Log P: 1.7629578
• Molar Refractivity: 68.0874 cm^3
• Polarizability: 27.137882 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 205°C
• Hydrophobicity(logP): 2.193

Product Information

• Purity: 95%